methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate

C14H10ClNO5 — CID 126015136

IUPACmethyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1Cl
InChIInChI=1S/C14H10ClNO5/c1-20-14(17)11-4-2-9(8-12(11)15)13-5-3-10(21-13)6-7-16(18)19/h2-8H,1H3/b7-6+
InChIKeyXOSAKXOFGZXXMR-VOTSOKGWSA-N
MW307.69 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate

methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate (PubChem CID 126015136) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
PubChem CID126015136
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Namemethyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1Cl
InChIInChI=1S/C14H10ClNO5/c1-20-14(17)11-4-2-9(8-12(11)15)13-5-3-10(21-13)6-7-16(18)19/h2-8H,1H3/b7-6+
InChIKeyXOSAKXOFGZXXMR-VOTSOKGWSA-N
XLogP3.63
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
CID 890633
methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17358232

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate (CID 126015136) is methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
The InChIKey is XOSAKXOFGZXXMR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-20-14(17)11-4-2-9(8-12(11)15)13-5-3-10(21-13)6-7-16(18)19/h2-8H,1H3/b7-6+.
What are the key properties of methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate has a molecular weight of 307.69 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 126015136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).